PC-Compounds ::= { { id { id cid 25033552 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 23, 23, 24, 24, 25 }, aid2 { 11, 12, 20, 36, 22, 6, 6, 15, 8, 9, 10, 11, 13, 12, 14, 15, 18, 16, 17, 19, 26, 21, 27, 23, 20, 28, 22, 30, 24, 29, 20, 31, 22, 32, 25, 33, 25, 34, 35 }, order { single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, double, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 55301, 10, -4 }, { 90602, 10, -4 }, { 2, 10, 0 }, { 37982, 10, -4 }, { 2932, 10, -3 }, { 37981, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 46641, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 72829, 10, -4 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 87319, 10, -4 }, { 23284, 10, -4 }, { 41272, 10, -4 }, { 69331, 10, -4 }, { 55301, 10, -4 }, { 95984, 10, -4 } }, y { { -24827, 10, -4 }, { -25068, 10, -4 }, { -25068, 10, -4 }, { 25174, 10, -4 }, { 10173, 10, -4 }, { 15173, 10, -4 }, { -4827, 10, -4 }, { -9827, 10, -4 }, { -9827, 10, -4 }, { 5173, 10, -4 }, { -19827, 10, -4 }, { -19827, 10, -4 }, { -448, 10, -3 }, { -448, 10, -3 }, { 10173, 10, -4 }, { -25174, 10, -4 }, { -25174, 10, -4 }, { 10173, 10, -4 }, { -9619, 10, -4 }, { -20035, 10, -4 }, { -9619, 10, -4 }, { -20035, 10, -4 }, { 20173, 10, -4 }, { 20173, 10, -4 }, { 25173, 10, -4 }, { 1719, 10, -4 }, { 1719, 10, -4 }, { -31373, 10, -4 }, { 7073, 10, -4 }, { -31373, 10, -4 }, { -6498, 10, -4 }, { -6498, 10, -4 }, { 23273, 10, -4 }, { 23273, 10, -4 }, { 31373, 10, -4 }, { -21989, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 21, 23, 24 }, aid2 { 11, 12, 8, 9, 11, 13, 14, 15, 18, 16, 17, 19, 21, 23, 20, 22, 24, 20, 22, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 686, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07A38000000000000000000000000000000000000003060 81000000000000814000001E00040800000C0C81980030C6801046008902A45243008208002022 00288800066CCA0C272286B19B827820E5C01508F98790F0ED0E20000008000A00004000001000 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-hydroxy-9-(2-nitrophenyl)xanthen-3-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-hydroxy-9-(2-nitrophenyl)-3-xanthenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-hydroxy-9-(2-nitrophenyl)xanthen-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-hydroxy-9-(2-nitrophenyl)xanthen-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-(2-nitrophenyl)-6-oxidanyl-xanthen-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-hydroxy-9-(2-nitrophenyl)fluorone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H11NO5/c21-11-5-7-14-17(9-11)25-18-10-12(22)6- 8-15(18)19(14)13-3-1-2-4-16(13)20(23)24/h1-10,21H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OTTAKRSTAKGEFV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.06372245" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H11NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)[N+](=O)[O -]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)[N+](=O)[O -]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 924, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.06372245" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }